Abstract
The effect of the ternary element on the structural properties of YFe 12− x T x (T=Ti, V, Cr, Mn, Zr, Nb, Mo, W) has been studied by using interatomic pair potentials based on ab initio method and lattice inversion equations. Calculated results show that adding ternary element T makes the crystal cohesive energy of YFe 12− x T x decrease markedly, which indicates that T helps stabilize the 1:12 phases. The ternary elements T prefer to occupy the 8i sites in these compounds. The calculated results are found in good agreement with the values deduced from experiments. Furthermore, we have calculated the thermal expansion of YFe 11V compounds with the ThMn 12 structure. The method utilized in the present investigation offers a rather easy and direct way to study the structural properties of YFe 12− x T x .
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